REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j2j_1_A DATA FIRST_RESID 361 DATA SEQUENCE APITLWTGPG PSINGFINDT PVIRCFICLT RDSNLVTVNA SFVGEGGYRI DATA SEQUENCE VSPTQSQFSL IMEFDQFGQL MSTGNINSTT TWGEKPWGNN TVQPRPSHTW DATA SEQUENCE KLCMPNREVY STPAATISRC GLDSIAVDGA PSRSIDCMLI INKPKGVATY DATA SEQUENCE TLTFRFLNFN RLSGGTLFKT DVLTFTYVGE NQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 361 A HA 0.000 nan 4.320 nan 0.000 0.244 361 A C 0.000 177.564 177.584 -0.033 0.000 1.274 361 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 361 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 362 P HA 0.643 nan 4.420 nan 0.000 0.274 362 P C -0.895 176.376 177.300 -0.049 0.000 1.246 362 P CA -0.226 62.846 63.100 -0.047 0.000 0.795 362 P CB 1.161 32.834 31.700 -0.046 0.000 1.006 363 I N -0.100 120.428 120.570 -0.070 0.000 2.722 363 I HA 0.267 4.385 4.170 -0.087 0.000 0.292 363 I C -1.585 174.434 176.117 -0.164 0.000 1.267 363 I CA -0.301 60.941 61.300 -0.097 0.000 1.036 363 I CB 2.417 40.378 38.000 -0.065 0.000 1.281 363 I HN 0.289 nan 8.210 nan 0.000 0.423 364 T N 7.790 122.200 114.554 -0.240 0.000 2.824 364 T HA 0.609 4.906 4.350 -0.087 0.000 0.282 364 T C -0.381 174.033 174.700 -0.477 0.000 0.993 364 T CA -0.413 61.487 62.100 -0.333 0.000 0.967 364 T CB 1.549 70.176 68.868 -0.403 0.000 0.960 364 T HN 0.373 nan 8.240 nan 0.000 0.441 365 L N 4.518 125.444 121.223 -0.496 0.000 2.329 365 L HA 0.816 5.103 4.340 -0.087 0.000 0.279 365 L C -0.749 175.703 176.870 -0.698 0.000 1.014 365 L CA -0.878 53.505 54.840 -0.762 0.000 0.814 365 L CB 1.352 42.972 42.059 -0.731 0.000 1.257 365 L HN 0.712 nan 8.230 nan 0.000 0.424 366 W N 1.057 121.615 121.300 -1.237 0.000 2.937 366 W HA 0.331 4.932 4.660 -0.098 0.000 0.360 366 W C 0.240 176.387 176.519 -0.621 0.000 1.215 366 W CA -0.718 56.121 57.345 -0.844 0.000 1.183 366 W CB 0.379 29.563 29.460 -0.460 0.000 1.458 366 W HN 0.476 nan 8.180 nan 0.000 0.574 367 T N -0.435 113.973 114.554 -0.243 0.000 3.055 367 T HA 0.408 4.705 4.350 -0.087 0.000 0.265 367 T C 1.087 175.447 174.700 -0.566 0.000 1.111 367 T CA 1.174 63.171 62.100 -0.170 0.000 1.118 367 T CB -0.746 68.076 68.868 -0.077 0.000 0.909 367 T HN 2.012 nan 8.240 nan 0.000 0.501 368 G N 2.346 110.274 108.800 -1.454 0.000 2.781 368 G HA2 -0.004 3.903 3.960 -0.087 0.000 0.683 368 G HA3 -0.004 3.903 3.960 -0.087 0.000 0.683 368 G C -2.995 171.423 174.900 -0.802 0.000 1.390 368 G CA -0.645 43.465 45.100 -1.651 0.000 0.850 368 G HN 0.456 nan 8.290 nan 0.000 0.557 369 P HA 0.438 nan 4.420 nan 0.000 0.274 369 P C 0.894 178.100 177.300 -0.158 0.000 1.256 369 P CA 1.340 64.292 63.100 -0.247 0.000 0.795 369 P CB 0.491 32.069 31.700 -0.204 0.000 1.038 370 G N 0.586 109.312 108.800 -0.124 0.000 2.371 370 G HA2 -0.151 3.756 3.960 -0.087 0.000 0.299 370 G HA3 -0.151 3.756 3.960 -0.087 0.000 0.299 370 G C -1.854 173.011 174.900 -0.058 0.000 1.014 370 G CA -0.488 44.559 45.100 -0.087 0.000 1.097 370 G HN 0.561 nan 8.290 nan 0.000 0.512 371 P HA 0.294 nan 4.420 nan 0.000 0.267 371 P C 0.908 178.195 177.300 -0.022 0.000 1.200 371 P CA 0.467 63.555 63.100 -0.020 0.000 0.772 371 P CB 0.827 32.532 31.700 0.008 0.000 0.855 372 S N 1.987 117.677 115.700 -0.017 0.000 2.617 372 S HA 0.195 4.612 4.470 -0.087 0.000 0.255 372 S C 0.685 175.262 174.600 -0.038 0.000 1.318 372 S CA -0.704 57.483 58.200 -0.021 0.000 0.978 372 S CB -0.121 63.075 63.200 -0.006 0.000 0.961 372 S HN 0.351 nan 8.310 nan 0.000 0.582 373 I N 2.773 123.302 120.570 -0.069 0.000 2.357 373 I HA 0.114 4.231 4.170 -0.087 0.000 0.300 373 I C 0.706 176.684 176.117 -0.230 0.000 1.159 373 I CA -0.324 60.898 61.300 -0.131 0.000 1.339 373 I CB -0.658 37.252 38.000 -0.149 0.000 1.458 373 I HN 0.693 nan 8.210 nan 0.000 0.577 374 N N 3.927 122.530 118.700 -0.162 0.000 2.171 374 N HA 0.085 4.773 4.740 -0.087 0.000 0.212 374 N C 0.302 175.793 175.510 -0.031 0.000 1.184 374 N CA -0.205 52.798 53.050 -0.078 0.000 0.888 374 N CB 0.775 39.290 38.487 0.046 0.000 1.038 374 N HN 0.426 nan 8.380 nan 0.000 0.517 375 G N 0.357 109.080 108.800 -0.127 0.000 2.384 375 G HA2 0.548 4.456 3.960 -0.087 0.000 0.316 375 G HA3 0.548 4.456 3.960 -0.087 0.000 0.316 375 G C -1.387 173.388 174.900 -0.208 0.000 1.160 375 G CA -0.489 44.607 45.100 -0.007 0.000 0.936 375 G HN 0.105 nan 8.290 nan 0.000 0.455 376 F N 1.839 121.768 119.950 -0.035 0.000 2.420 376 F HA 0.488 4.964 4.527 -0.084 0.000 0.342 376 F C 0.576 176.303 175.800 -0.123 0.000 1.113 376 F CA -0.667 57.286 58.000 -0.078 0.000 1.059 376 F CB 2.093 41.065 39.000 -0.047 0.000 1.128 376 F HN 0.159 nan 8.300 nan 0.000 0.475 377 I N 3.804 124.334 120.570 -0.066 0.000 2.354 377 I HA 0.201 4.319 4.170 -0.087 0.000 0.286 377 I C -0.475 175.622 176.117 -0.034 0.000 1.007 377 I CA -0.813 60.400 61.300 -0.144 0.000 1.167 377 I CB 0.907 38.624 38.000 -0.472 0.000 1.320 377 I HN 0.620 nan 8.210 nan 0.000 0.458 378 N N 4.527 123.232 118.700 0.008 0.000 2.686 378 N HA -0.254 4.434 4.740 -0.087 0.000 0.261 378 N C 0.082 175.617 175.510 0.040 0.000 1.001 378 N CA 1.121 54.182 53.050 0.018 0.000 0.764 378 N CB -0.908 37.582 38.487 0.005 0.000 0.898 378 N HN 0.746 nan 8.380 nan 0.000 0.544 379 D N -2.910 117.540 120.400 0.084 0.000 3.068 379 D HA -0.164 4.424 4.640 -0.087 0.000 0.218 379 D C -1.089 175.344 176.300 0.220 0.000 1.145 379 D CA 1.787 55.855 54.000 0.114 0.000 0.896 379 D CB -1.008 39.806 40.800 0.023 0.000 1.105 379 D HN 0.510 nan 8.370 nan 0.000 0.423 380 T N 1.321 115.996 114.554 0.202 0.000 2.812 380 T HA 0.529 4.826 4.350 -0.087 0.000 0.282 380 T C -2.648 172.018 174.700 -0.057 0.000 0.990 380 T CA -1.278 60.884 62.100 0.104 0.000 0.960 380 T CB 2.524 71.403 68.868 0.018 0.000 0.948 380 T HN -0.103 nan 8.240 nan 0.000 0.438 381 P HA 0.208 nan 4.420 nan 0.000 0.276 381 P C 0.610 177.700 177.300 -0.350 0.000 1.264 381 P CA -0.280 62.411 63.100 -0.681 0.000 0.769 381 P CB 0.801 32.083 31.700 -0.697 0.000 0.840 382 V N 1.412 121.120 119.914 -0.344 0.000 3.426 382 V HA 0.410 4.477 4.120 -0.087 0.000 0.279 382 V C 0.433 176.424 176.094 -0.172 0.000 1.544 382 V CA 0.184 62.342 62.300 -0.236 0.000 1.017 382 V CB -0.223 31.386 31.823 -0.356 0.000 0.821 382 V HN 0.174 nan 8.190 nan 0.000 0.432 383 I N 1.404 121.876 120.570 -0.164 0.000 2.533 383 I HA 0.535 4.652 4.170 -0.087 0.000 0.290 383 I C -0.271 175.858 176.117 0.020 0.000 1.056 383 I CA -0.715 60.590 61.300 0.008 0.000 1.057 383 I CB 2.375 40.433 38.000 0.097 0.000 1.240 383 I HN 0.004 nan 8.210 nan 0.000 0.423 384 R N 4.484 125.017 120.500 0.055 0.000 2.216 384 R HA 0.464 4.751 4.340 -0.087 0.000 0.332 384 R C -1.266 175.062 176.300 0.047 0.000 1.056 384 R CA -0.413 55.704 56.100 0.028 0.000 0.901 384 R CB 0.611 30.915 30.300 0.007 0.000 1.039 384 R HN 0.554 nan 8.270 nan 0.000 0.456 385 C N 4.340 123.651 119.300 0.018 0.000 2.281 385 C HA 0.315 4.722 4.460 -0.087 0.000 0.323 385 C C -0.299 174.609 174.990 -0.136 0.000 1.270 385 C CA -1.095 57.852 59.018 -0.119 0.000 1.559 385 C CB -0.470 27.298 27.740 0.046 0.000 2.239 385 C HN 0.714 nan 8.230 nan 0.000 0.488 386 F N 4.832 124.560 119.950 -0.370 0.000 2.391 386 F HA 0.742 5.256 4.527 -0.022 0.000 0.359 386 F C -0.355 175.305 175.800 -0.233 0.000 1.122 386 F CA -0.777 57.077 58.000 -0.244 0.000 1.120 386 F CB 0.187 39.059 39.000 -0.213 0.000 1.142 386 F HN 0.492 nan 8.300 nan 0.000 0.483 387 I N 6.806 126.954 120.570 -0.704 0.000 2.499 387 I HA 0.300 4.417 4.170 -0.087 0.000 0.288 387 I C -1.284 174.669 176.117 -0.273 0.000 1.048 387 I CA -0.694 60.417 61.300 -0.315 0.000 1.062 387 I CB 1.871 39.923 38.000 0.087 0.000 1.238 387 I HN 0.588 nan 8.210 nan 0.000 0.426 388 C N 7.808 127.026 119.300 -0.137 0.000 2.431 388 C HA 0.634 5.042 4.460 -0.087 0.000 0.321 388 C C -0.704 174.343 174.990 0.095 0.000 1.202 388 C CA -0.481 58.530 59.018 -0.011 0.000 1.398 388 C CB 0.464 28.217 27.740 0.021 0.000 2.047 388 C HN 0.694 nan 8.230 nan 0.000 0.465 389 L N 6.006 127.271 121.223 0.071 0.000 2.294 389 L HA 0.431 4.719 4.340 -0.087 0.000 0.283 389 L C 0.096 176.915 176.870 -0.085 0.000 1.015 389 L CA 0.128 54.993 54.840 0.041 0.000 0.831 389 L CB 1.631 43.763 42.059 0.123 0.000 1.217 389 L HN 0.613 nan 8.230 nan 0.000 0.420 390 T N 2.357 116.854 114.554 -0.095 0.000 2.772 390 T HA 0.348 4.646 4.350 -0.087 0.000 0.288 390 T C -0.193 174.434 174.700 -0.122 0.000 0.994 390 T CA -0.508 61.520 62.100 -0.120 0.000 0.951 390 T CB 1.151 69.960 68.868 -0.099 0.000 0.933 390 T HN 0.321 nan 8.240 nan 0.000 0.447 391 R N 3.449 123.878 120.500 -0.118 0.000 2.229 391 R HA 0.369 4.657 4.340 -0.087 0.000 0.328 391 R C -0.252 176.004 176.300 -0.074 0.000 1.009 391 R CA -0.144 55.895 56.100 -0.101 0.000 0.864 391 R CB 0.125 30.374 30.300 -0.085 0.000 1.085 391 R HN 0.522 nan 8.270 nan 0.000 0.453 392 D N 1.162 121.524 120.400 -0.063 0.000 2.384 392 D HA 0.054 4.641 4.640 -0.087 0.000 0.257 392 D C 0.974 177.253 176.300 -0.035 0.000 1.226 392 D CA 0.559 54.532 54.000 -0.045 0.000 1.129 392 D CB 0.391 41.168 40.800 -0.038 0.000 1.197 392 D HN 0.560 nan 8.370 nan 0.000 0.571 393 S N -0.102 115.582 115.700 -0.026 0.000 2.368 393 S HA -0.168 4.249 4.470 -0.087 0.000 0.224 393 S C 1.403 175.997 174.600 -0.011 0.000 1.029 393 S CA 1.721 59.910 58.200 -0.018 0.000 0.988 393 S CB -0.017 63.175 63.200 -0.015 0.000 0.838 393 S HN 0.376 nan 8.310 nan 0.000 0.462 394 N N -0.517 118.176 118.700 -0.011 0.000 2.509 394 N HA 0.311 4.999 4.740 -0.087 0.000 0.254 394 N C -0.261 175.249 175.510 -0.000 0.000 1.064 394 N CA -0.051 53.000 53.050 0.001 0.000 0.865 394 N CB 0.177 38.669 38.487 0.007 0.000 1.659 394 N HN 0.305 nan 8.380 nan 0.000 0.495 395 L N 1.404 122.615 121.223 -0.020 0.000 2.360 395 L HA 0.542 4.829 4.340 -0.087 0.000 0.271 395 L C -0.449 176.346 176.870 -0.125 0.000 1.057 395 L CA -1.123 53.689 54.840 -0.046 0.000 0.803 395 L CB 1.977 44.017 42.059 -0.032 0.000 1.207 395 L HN -0.193 nan 8.230 nan 0.000 0.445 396 V N 0.679 120.428 119.914 -0.275 0.000 2.427 396 V HA 0.314 4.381 4.120 -0.087 0.000 0.286 396 V C 0.087 175.932 176.094 -0.415 0.000 1.034 396 V CA -0.471 61.573 62.300 -0.426 0.000 0.893 396 V CB 1.548 32.902 31.823 -0.782 0.000 0.982 396 V HN 0.760 nan 8.190 nan 0.000 0.452 397 T N 4.460 118.881 114.554 -0.222 0.000 2.767 397 T HA 0.471 4.769 4.350 -0.087 0.000 0.284 397 T C -0.169 174.506 174.700 -0.041 0.000 0.973 397 T CA -0.329 61.707 62.100 -0.107 0.000 0.996 397 T CB 1.404 70.245 68.868 -0.047 0.000 0.927 397 T HN 0.360 nan 8.240 nan 0.000 0.456 398 V N 5.029 124.988 119.914 0.075 0.000 2.383 398 V HA 0.382 4.450 4.120 -0.087 0.000 0.275 398 V C 0.381 176.629 176.094 0.257 0.000 1.036 398 V CA -0.820 61.629 62.300 0.248 0.000 0.889 398 V CB 0.951 33.049 31.823 0.459 0.000 0.985 398 V HN 0.814 nan 8.190 nan 0.000 0.459 399 N N 3.496 122.325 118.700 0.217 0.000 2.399 399 N HA 0.745 5.433 4.740 -0.087 0.000 0.280 399 N C -0.989 174.642 175.510 0.202 0.000 1.008 399 N CA -0.097 53.071 53.050 0.197 0.000 0.894 399 N CB 2.235 40.827 38.487 0.175 0.000 1.273 399 N HN 0.811 nan 8.380 nan 0.000 0.486 400 A N 1.798 124.734 122.820 0.193 0.000 2.594 400 A HA 0.729 4.996 4.320 -0.087 0.000 0.295 400 A C -1.168 176.398 177.584 -0.030 0.000 1.071 400 A CA -0.553 51.495 52.037 0.018 0.000 0.685 400 A CB 1.314 20.253 19.000 -0.100 0.000 1.285 400 A HN 0.682 nan 8.150 nan 0.000 0.405 401 S N -0.323 115.186 115.700 -0.318 0.000 2.570 401 S HA 0.906 5.323 4.470 -0.087 0.000 0.270 401 S C -1.242 172.964 174.600 -0.657 0.000 1.149 401 S CA -0.662 57.380 58.200 -0.264 0.000 0.837 401 S CB 1.096 64.260 63.200 -0.060 0.000 1.124 401 S HN 0.862 nan 8.310 nan 0.000 0.465 402 F N -0.125 119.799 119.950 -0.044 0.000 2.591 402 F HA 0.707 5.187 4.527 -0.079 0.000 0.309 402 F C -0.811 174.878 175.800 -0.184 0.000 1.098 402 F CA -0.921 57.024 58.000 -0.092 0.000 0.937 402 F CB 2.502 41.430 39.000 -0.120 0.000 1.250 402 F HN 0.503 nan 8.300 nan 0.000 0.447 403 V N 1.943 121.907 119.914 0.083 0.000 2.482 403 V HA 0.636 4.703 4.120 -0.087 0.000 0.295 403 V C 0.168 176.377 176.094 0.190 0.000 1.026 403 V CA -0.913 61.423 62.300 0.060 0.000 0.856 403 V CB 1.599 33.437 31.823 0.024 0.000 1.001 403 V HN 0.949 nan 8.190 nan 0.000 0.424 404 G N 3.463 112.479 108.800 0.360 0.000 2.483 404 G HA2 0.567 4.474 3.960 -0.087 0.000 0.248 404 G HA3 0.567 4.474 3.960 -0.087 0.000 0.248 404 G C -0.513 174.499 174.900 0.187 0.000 1.248 404 G CA -0.088 45.239 45.100 0.377 0.000 0.838 404 G HN 0.574 nan 8.290 nan 0.000 0.566 405 E N -0.152 120.121 120.200 0.121 0.000 2.359 405 E HA 0.592 4.890 4.350 -0.087 0.000 0.266 405 E C 0.867 177.504 176.600 0.061 0.000 0.920 405 E CA 0.159 56.598 56.400 0.065 0.000 0.788 405 E CB 1.747 31.459 29.700 0.018 0.000 1.279 405 E HN 0.948 nan 8.360 nan 0.000 0.438 406 G N 1.254 110.072 108.800 0.031 0.000 2.629 406 G HA2 -0.396 3.511 3.960 -0.087 0.000 0.313 406 G HA3 -0.396 3.511 3.960 -0.087 0.000 0.313 406 G C 0.903 175.807 174.900 0.007 0.000 1.217 406 G CA 0.590 45.699 45.100 0.016 0.000 0.994 406 G HN 0.695 nan 8.290 nan 0.000 0.549 407 G N -1.279 107.523 108.800 0.004 0.000 2.679 407 G HA2 0.245 4.153 3.960 -0.087 0.000 0.212 407 G HA3 0.245 4.153 3.960 -0.087 0.000 0.212 407 G C 1.149 175.891 174.900 -0.264 0.000 1.137 407 G CA 1.403 46.439 45.100 -0.107 0.000 0.787 407 G HN 0.607 nan 8.290 nan 0.000 0.534 408 Y N -0.800 119.418 120.300 -0.136 0.000 2.507 408 Y HA 0.301 4.798 4.550 -0.090 0.000 0.254 408 Y C 2.385 178.266 175.900 -0.031 0.000 1.171 408 Y CA -0.571 57.428 58.100 -0.169 0.000 1.238 408 Y CB 0.345 38.643 38.460 -0.271 0.000 1.148 408 Y HN 0.069 nan 8.280 nan 0.000 0.525 409 R N 0.520 121.072 120.500 0.087 0.000 2.083 409 R HA -0.109 4.178 4.340 -0.087 0.000 0.237 409 R C 0.046 176.417 176.300 0.117 0.000 1.137 409 R CA 1.257 57.421 56.100 0.106 0.000 0.951 409 R CB 0.056 30.388 30.300 0.053 0.000 0.851 409 R HN 0.076 nan 8.270 nan 0.000 0.434 410 I N 2.317 122.915 120.570 0.047 0.000 2.433 410 I HA 0.207 4.325 4.170 -0.087 0.000 0.292 410 I C -0.257 175.848 176.117 -0.020 0.000 1.001 410 I CA -0.928 60.400 61.300 0.047 0.000 1.119 410 I CB 1.827 39.835 38.000 0.013 0.000 1.289 410 I HN -0.070 nan 8.210 nan 0.000 0.438 411 V N 2.805 122.747 119.914 0.046 0.000 2.483 411 V HA 0.688 4.756 4.120 -0.087 0.000 0.295 411 V C 0.213 176.321 176.094 0.023 0.000 1.035 411 V CA -0.574 61.705 62.300 -0.035 0.000 0.896 411 V CB 1.461 33.317 31.823 0.055 0.000 0.986 411 V HN 0.840 nan 8.190 nan 0.000 0.447 412 S N 3.858 119.521 115.700 -0.063 0.000 2.646 412 S HA 0.575 4.992 4.470 -0.087 0.000 0.276 412 S C -1.580 173.048 174.600 0.047 0.000 1.222 412 S CA -1.241 56.951 58.200 -0.014 0.000 1.014 412 S CB 1.447 64.610 63.200 -0.062 0.000 0.991 412 S HN 0.684 nan 8.310 nan 0.000 0.533 413 P HA -0.025 nan 4.420 nan 0.000 0.223 413 P C 1.140 178.498 177.300 0.095 0.000 1.144 413 P CA 1.212 64.383 63.100 0.118 0.000 0.783 413 P CB -0.266 31.483 31.700 0.082 0.000 0.771 414 T N -5.413 109.157 114.554 0.026 0.000 3.107 414 T HA 0.059 4.357 4.350 -0.087 0.000 0.249 414 T C 0.869 175.542 174.700 -0.045 0.000 1.096 414 T CA -0.269 61.833 62.100 0.003 0.000 1.012 414 T CB -0.660 68.197 68.868 -0.018 0.000 0.977 414 T HN -0.057 nan 8.240 nan 0.000 0.527 415 Q N 2.663 122.386 119.800 -0.128 0.000 2.283 415 Q HA 0.129 4.417 4.340 -0.087 0.000 0.301 415 Q C -0.437 175.438 176.000 -0.208 0.000 1.063 415 Q CA 0.211 55.816 55.803 -0.330 0.000 0.952 415 Q CB 0.114 28.364 28.738 -0.813 0.000 1.166 415 Q HN 0.368 nan 8.270 nan 0.000 0.381 416 S N 4.512 120.142 115.700 -0.115 0.000 2.549 416 S HA 0.046 4.464 4.470 -0.087 0.000 0.283 416 S C -0.385 174.306 174.600 0.152 0.000 1.320 416 S CA -0.708 57.514 58.200 0.035 0.000 1.058 416 S CB 0.467 63.697 63.200 0.050 0.000 0.882 416 S HN 0.713 nan 8.310 nan 0.000 0.498 417 Q N 2.351 122.301 119.800 0.250 0.000 2.428 417 Q HA 0.236 4.523 4.340 -0.087 0.000 0.276 417 Q C -0.565 175.633 176.000 0.330 0.000 1.059 417 Q CA 0.236 56.231 55.803 0.320 0.000 0.923 417 Q CB -0.113 28.750 28.738 0.208 0.000 1.283 417 Q HN 0.612 nan 8.270 nan 0.000 0.447 418 F N -2.232 117.863 119.950 0.240 0.000 2.654 418 F HA 0.631 5.104 4.527 -0.091 0.000 0.308 418 F C -1.328 174.594 175.800 0.203 0.000 1.108 418 F CA -1.094 57.005 58.000 0.164 0.000 0.957 418 F CB 1.290 40.352 39.000 0.103 0.000 1.309 418 F HN 0.398 nan 8.300 nan 0.000 0.446 419 S N 2.121 117.999 115.700 0.296 0.000 2.565 419 S HA 0.747 5.165 4.470 -0.087 0.000 0.290 419 S C -0.768 174.028 174.600 0.327 0.000 1.150 419 S CA -0.763 57.554 58.200 0.196 0.000 1.058 419 S CB 1.379 64.634 63.200 0.091 0.000 1.032 419 S HN 0.602 nan 8.310 nan 0.000 0.510 420 L N 3.474 124.885 121.223 0.313 0.000 2.318 420 L HA 0.542 4.830 4.340 -0.087 0.000 0.277 420 L C -0.924 176.091 176.870 0.240 0.000 1.008 420 L CA -0.287 54.748 54.840 0.326 0.000 0.846 420 L CB 0.727 43.057 42.059 0.451 0.000 1.220 420 L HN 0.486 nan 8.230 nan 0.000 0.423 421 I N 3.718 124.367 120.570 0.133 0.000 2.359 421 I HA 0.399 4.517 4.170 -0.087 0.000 0.294 421 I C -0.109 176.003 176.117 -0.009 0.000 0.987 421 I CA -0.370 60.954 61.300 0.040 0.000 1.225 421 I CB 1.707 39.706 38.000 -0.002 0.000 1.366 421 I HN 0.516 nan 8.210 nan 0.000 0.466 422 M N 5.803 125.368 119.600 -0.058 0.000 2.180 422 M HA 0.403 4.831 4.480 -0.087 0.000 0.350 422 M C -0.622 175.469 176.300 -0.347 0.000 1.125 422 M CA -0.360 54.777 55.300 -0.270 0.000 1.031 422 M CB 1.328 33.763 32.600 -0.275 0.000 1.623 422 M HN 0.474 nan 8.290 nan 0.000 0.451 423 E N 2.882 122.798 120.200 -0.473 0.000 2.151 423 E HA 0.569 4.866 4.350 -0.087 0.000 0.275 423 E C -1.559 174.765 176.600 -0.459 0.000 0.936 423 E CA -0.349 55.873 56.400 -0.298 0.000 0.777 423 E CB 1.811 31.410 29.700 -0.167 0.000 1.108 423 E HN 0.408 nan 8.360 nan 0.000 0.401 424 F N 1.683 121.672 119.950 0.065 0.000 2.532 424 F HA 0.190 4.663 4.527 -0.090 0.000 0.321 424 F C 0.575 176.474 175.800 0.165 0.000 1.089 424 F CA -1.144 56.942 58.000 0.143 0.000 0.926 424 F CB 1.275 40.404 39.000 0.215 0.000 1.168 424 F HN 0.401 nan 8.300 nan 0.000 0.459 425 D N 0.393 121.002 120.400 0.348 0.000 2.414 425 D HA 0.036 4.624 4.640 -0.087 0.000 0.259 425 D C 0.971 177.390 176.300 0.198 0.000 1.269 425 D CA -0.423 53.700 54.000 0.205 0.000 1.028 425 D CB 0.233 41.148 40.800 0.193 0.000 1.093 425 D HN 0.732 nan 8.370 nan 0.000 0.545 426 Q N -1.078 118.653 119.800 -0.115 0.000 2.437 426 Q HA -0.101 4.187 4.340 -0.087 0.000 0.210 426 Q C 0.606 176.490 176.000 -0.194 0.000 0.972 426 Q CA 1.054 56.712 55.803 -0.241 0.000 0.903 426 Q CB -0.457 27.956 28.738 -0.542 0.000 0.967 426 Q HN 0.454 nan 8.270 nan 0.000 0.486 427 F N 0.200 120.311 119.950 0.268 0.000 2.695 427 F HA 0.428 4.902 4.527 -0.088 0.000 0.303 427 F C 1.418 177.383 175.800 0.275 0.000 1.091 427 F CA 0.025 58.162 58.000 0.230 0.000 1.300 427 F CB 0.644 39.740 39.000 0.160 0.000 1.071 427 F HN 0.199 nan 8.300 nan 0.000 0.578 428 G N 0.697 109.757 108.800 0.432 0.000 2.147 428 G HA2 -0.282 3.626 3.960 -0.087 0.000 0.244 428 G HA3 -0.282 3.626 3.960 -0.087 0.000 0.244 428 G C 0.110 175.396 174.900 0.644 0.000 1.005 428 G CA -0.346 44.980 45.100 0.378 0.000 0.713 428 G HN 0.402 nan 8.290 nan 0.000 0.515 429 Q N -0.595 119.595 119.800 0.650 0.000 2.279 429 Q HA 0.554 4.842 4.340 -0.087 0.000 0.256 429 Q C 0.415 176.752 176.000 0.562 0.000 0.937 429 Q CA -0.887 55.316 55.803 0.667 0.000 0.933 429 Q CB 1.739 30.759 28.738 0.470 0.000 1.189 429 Q HN 0.332 nan 8.270 nan 0.000 0.417 430 L N 3.321 124.839 121.223 0.491 0.000 2.513 430 L HA 0.051 4.339 4.340 -0.087 0.000 0.272 430 L C -0.480 176.366 176.870 -0.039 0.000 1.187 430 L CA 1.105 55.894 54.840 -0.084 0.000 0.895 430 L CB 0.243 42.062 42.059 -0.401 0.000 1.147 430 L HN 0.638 nan 8.230 nan 0.000 0.483 431 M N 2.986 122.492 119.600 -0.156 0.000 2.283 431 M HA 0.197 4.624 4.480 -0.087 0.000 0.314 431 M C 1.437 177.675 176.300 -0.104 0.000 1.153 431 M CA 0.020 55.276 55.300 -0.074 0.000 1.084 431 M CB 1.449 34.008 32.600 -0.067 0.000 1.468 431 M HN 0.761 nan 8.290 nan 0.000 0.474 432 S N -1.670 113.993 115.700 -0.062 0.000 2.561 432 S HA -0.060 4.358 4.470 -0.087 0.000 0.225 432 S C 1.271 175.803 174.600 -0.114 0.000 0.977 432 S CA 0.916 59.069 58.200 -0.078 0.000 0.926 432 S CB -0.831 62.339 63.200 -0.051 0.000 0.769 432 S HN 0.877 nan 8.310 nan 0.000 0.533 433 T N -1.670 112.819 114.554 -0.109 0.000 3.044 433 T HA 0.384 4.681 4.350 -0.087 0.000 0.250 433 T C 1.120 175.754 174.700 -0.110 0.000 1.081 433 T CA 0.171 62.208 62.100 -0.104 0.000 1.040 433 T CB -0.228 68.595 68.868 -0.075 0.000 0.962 433 T HN 0.419 nan 8.240 nan 0.000 0.506 434 G N 1.244 109.968 108.800 -0.127 0.000 2.588 434 G HA2 0.300 4.207 3.960 -0.087 0.000 0.278 434 G HA3 0.300 4.207 3.960 -0.087 0.000 0.278 434 G C 0.375 175.237 174.900 -0.063 0.000 1.307 434 G CA -0.655 44.385 45.100 -0.101 0.000 1.016 434 G HN 0.334 nan 8.290 nan 0.000 0.503 435 N N -1.375 117.333 118.700 0.012 0.000 2.354 435 N HA 0.072 4.759 4.740 -0.087 0.000 0.179 435 N C 0.242 175.872 175.510 0.201 0.000 1.021 435 N CA 0.516 53.635 53.050 0.116 0.000 0.887 435 N CB 0.203 38.782 38.487 0.152 0.000 0.974 435 N HN 0.291 nan 8.380 nan 0.000 0.437 436 I N 1.232 121.862 120.570 0.101 0.000 2.418 436 I HA 0.290 4.408 4.170 -0.087 0.000 0.287 436 I C -0.915 175.152 176.117 -0.083 0.000 1.008 436 I CA -0.874 60.473 61.300 0.078 0.000 1.104 436 I CB 1.385 39.428 38.000 0.071 0.000 1.264 436 I HN 0.148 nan 8.210 nan 0.000 0.438 437 N N 2.075 120.741 118.700 -0.056 0.000 2.972 437 N HA 0.238 4.925 4.740 -0.087 0.000 0.262 437 N C 0.231 175.702 175.510 -0.065 0.000 1.478 437 N CA -0.671 52.299 53.050 -0.132 0.000 0.841 437 N CB 0.892 39.299 38.487 -0.134 0.000 1.512 437 N HN 0.302 nan 8.380 nan 0.000 0.548 438 S N -2.301 113.367 115.700 -0.054 0.000 2.603 438 S HA -0.103 4.314 4.470 -0.087 0.000 0.229 438 S C 1.290 175.930 174.600 0.067 0.000 0.972 438 S CA 0.951 59.176 58.200 0.043 0.000 0.935 438 S CB -1.399 61.840 63.200 0.066 0.000 0.769 438 S HN 0.815 nan 8.310 nan 0.000 0.536 439 T N -0.260 114.315 114.554 0.034 0.000 3.072 439 T HA 0.050 4.348 4.350 -0.087 0.000 0.266 439 T C 0.941 175.703 174.700 0.104 0.000 1.127 439 T CA 0.849 62.982 62.100 0.054 0.000 1.107 439 T CB -0.808 68.066 68.868 0.009 0.000 0.910 439 T HN 0.633 nan 8.240 nan 0.000 0.513 440 T N 0.258 114.890 114.554 0.130 0.000 2.927 440 T HA 0.562 4.859 4.350 -0.087 0.000 0.286 440 T C 0.029 174.824 174.700 0.158 0.000 1.040 440 T CA -0.484 61.699 62.100 0.139 0.000 1.010 440 T CB 1.316 70.275 68.868 0.152 0.000 1.177 440 T HN 0.306 nan 8.240 nan 0.000 0.546 441 T N 0.069 114.704 114.554 0.135 0.000 2.888 441 T HA 0.335 4.632 4.350 -0.087 0.000 0.301 441 T C -0.711 174.147 174.700 0.263 0.000 1.001 441 T CA -0.753 61.436 62.100 0.148 0.000 1.147 441 T CB -0.021 68.880 68.868 0.056 0.000 0.931 441 T HN 0.765 nan 8.240 nan 0.000 0.541 442 W N 2.325 123.652 121.300 0.045 0.000 3.707 442 W HA 0.471 5.076 4.660 -0.092 0.000 0.294 442 W C -0.693 175.882 176.519 0.092 0.000 1.248 442 W CA -0.377 57.000 57.345 0.053 0.000 1.217 442 W CB 1.490 30.997 29.460 0.079 0.000 1.306 442 W HN 1.276 nan 8.180 nan 0.000 0.532 443 G N 2.503 110.898 108.800 -0.674 0.000 2.323 443 G HA2 0.152 4.059 3.960 -0.087 0.000 0.291 443 G HA3 0.152 4.059 3.960 -0.087 0.000 0.291 443 G C -1.695 172.829 174.900 -0.626 0.000 1.278 443 G CA -0.980 43.796 45.100 -0.539 0.000 0.860 443 G HN 0.489 nan 8.290 nan 0.000 0.504 444 E N 0.161 120.123 120.200 -0.397 0.000 2.354 444 E HA 0.397 4.694 4.350 -0.087 0.000 0.269 444 E C -0.099 176.406 176.600 -0.158 0.000 1.036 444 E CA -0.425 55.770 56.400 -0.340 0.000 0.876 444 E CB 0.724 30.402 29.700 -0.037 0.000 1.009 444 E HN 0.448 nan 8.360 nan 0.000 0.416 445 K N 5.698 125.866 120.400 -0.387 0.000 2.267 445 K HA 0.297 4.565 4.320 -0.087 0.000 0.282 445 K C -2.410 174.040 176.600 -0.251 0.000 1.078 445 K CA -2.139 53.865 56.287 -0.471 0.000 0.903 445 K CB 0.872 32.606 32.500 -1.277 0.000 1.111 445 K HN 0.305 nan 8.250 nan 0.000 0.475 446 P HA -0.027 nan 4.420 nan 0.000 0.271 446 P C -1.078 176.210 177.300 -0.021 0.000 1.216 446 P CA -0.373 62.721 63.100 -0.009 0.000 0.776 446 P CB 0.365 32.089 31.700 0.041 0.000 0.881 447 W N 3.118 124.352 121.300 -0.110 0.000 2.347 447 W HA 0.321 4.934 4.660 -0.079 0.000 0.333 447 W C 1.228 177.707 176.519 -0.066 0.000 1.383 447 W CA 2.245 59.529 57.345 -0.102 0.000 1.283 447 W CB -0.102 29.309 29.460 -0.081 0.000 1.253 447 W HN 0.805 nan 8.180 nan 0.000 0.563 448 G N 3.262 111.675 108.800 -0.646 0.000 2.195 448 G HA2 -0.294 3.613 3.960 -0.087 0.000 0.224 448 G HA3 -0.294 3.613 3.960 -0.087 0.000 0.224 448 G C -0.446 174.302 174.900 -0.254 0.000 0.990 448 G CA 0.178 44.968 45.100 -0.516 0.000 0.639 448 G HN 1.101 nan 8.290 nan 0.000 0.514 449 N N -1.527 117.066 118.700 -0.179 0.000 2.934 449 N HA 0.525 5.212 4.740 -0.087 0.000 0.253 449 N C -0.338 175.170 175.510 -0.002 0.000 1.466 449 N CA -0.873 52.135 53.050 -0.070 0.000 0.858 449 N CB 0.238 38.720 38.487 -0.009 0.000 1.459 449 N HN -0.145 nan 8.380 nan 0.000 0.532 450 N N -0.743 118.023 118.700 0.110 0.000 2.320 450 N HA 0.103 4.790 4.740 -0.087 0.000 0.237 450 N C -0.439 175.308 175.510 0.395 0.000 1.129 450 N CA 0.048 53.303 53.050 0.340 0.000 0.854 450 N CB 0.001 38.642 38.487 0.257 0.000 1.083 450 N HN 0.813 nan 8.380 nan 0.000 0.504 451 T N -2.307 112.410 114.554 0.272 0.000 2.816 451 T HA 0.464 4.761 4.350 -0.087 0.000 0.282 451 T C 0.335 175.248 174.700 0.354 0.000 0.993 451 T CA -0.483 61.750 62.100 0.221 0.000 0.994 451 T CB 1.516 70.463 68.868 0.132 0.000 1.025 451 T HN -0.210 nan 8.240 nan 0.000 0.529 452 V N 2.409 122.452 119.914 0.215 0.000 2.378 452 V HA 0.392 4.459 4.120 -0.087 0.000 0.288 452 V C -0.234 175.949 176.094 0.148 0.000 1.016 452 V CA -0.792 61.629 62.300 0.201 0.000 0.840 452 V CB 1.345 33.194 31.823 0.043 0.000 0.994 452 V HN 0.901 nan 8.190 nan 0.000 0.431 453 Q N 7.924 127.819 119.800 0.158 0.000 2.430 453 Q HA 0.348 4.635 4.340 -0.087 0.000 0.245 453 Q C -2.003 174.168 176.000 0.285 0.000 1.021 453 Q CA -2.043 53.871 55.803 0.186 0.000 0.867 453 Q CB 2.117 30.966 28.738 0.184 0.000 1.210 453 Q HN 0.468 nan 8.270 nan 0.000 0.487 454 P HA 0.046 nan 4.420 nan 0.000 0.245 454 P C -0.230 177.293 177.300 0.372 0.000 1.206 454 P CA 0.158 63.469 63.100 0.352 0.000 0.781 454 P CB 0.481 32.319 31.700 0.230 0.000 0.994 455 R N 2.158 122.792 120.500 0.222 0.000 2.216 455 R HA 0.290 4.578 4.340 -0.087 0.000 0.332 455 R C -2.077 174.034 176.300 -0.316 0.000 1.056 455 R CA -1.893 54.211 56.100 0.006 0.000 0.901 455 R CB 0.114 30.417 30.300 0.005 0.000 1.039 455 R HN 0.152 nan 8.270 nan 0.000 0.456 456 P HA -0.008 nan 4.420 nan 0.000 0.271 456 P C -0.656 176.002 177.300 -1.069 0.000 1.216 456 P CA -0.101 62.013 63.100 -1.643 0.000 0.776 456 P CB 1.477 32.634 31.700 -0.905 0.000 0.881 457 S N 0.587 115.440 115.700 -1.411 0.000 2.607 457 S HA 0.264 4.682 4.470 -0.087 0.000 0.303 457 S C 1.536 175.917 174.600 -0.366 0.000 1.086 457 S CA -0.584 57.265 58.200 -0.585 0.000 0.995 457 S CB 0.433 63.431 63.200 -0.337 0.000 1.084 457 S HN 0.615 nan 8.310 nan 0.000 0.507 458 H N 1.968 120.957 119.070 -0.136 0.000 2.457 458 H HA -0.082 4.423 4.556 -0.086 0.000 0.297 458 H C 1.716 177.104 175.328 0.099 0.000 1.092 458 H CA 1.984 58.031 56.048 -0.001 0.000 1.309 458 H CB -1.525 28.242 29.762 0.007 0.000 1.382 458 H HN 0.686 nan 8.280 nan 0.000 0.535 459 T N -2.732 111.550 114.554 -0.453 0.000 2.929 459 T HA -0.153 4.145 4.350 -0.087 0.000 0.271 459 T C 1.579 176.388 174.700 0.182 0.000 1.085 459 T CA 0.778 62.782 62.100 -0.161 0.000 1.125 459 T CB -0.628 68.144 68.868 -0.160 0.000 0.874 459 T HN 0.337 nan 8.240 nan 0.000 0.494 460 W N 2.152 123.419 121.300 -0.054 0.000 2.392 460 W HA 0.211 4.822 4.660 -0.082 0.000 0.279 460 W C 2.381 178.897 176.519 -0.006 0.000 1.225 460 W CA -0.210 57.136 57.345 0.002 0.000 1.233 460 W CB -0.650 28.860 29.460 0.083 0.000 1.122 460 W HN 0.312 nan 8.180 nan 0.000 0.561 461 K N 0.526 121.071 120.400 0.241 0.000 2.211 461 K HA -0.162 4.105 4.320 -0.087 0.000 0.204 461 K C 1.758 178.357 176.600 -0.003 0.000 1.047 461 K CA 1.032 57.380 56.287 0.102 0.000 0.935 461 K CB -0.389 32.208 32.500 0.161 0.000 0.728 461 K HN 0.166 nan 8.250 nan 0.000 0.452 462 L N 0.010 121.253 121.223 0.034 0.000 2.362 462 L HA -0.166 4.121 4.340 -0.087 0.000 0.219 462 L C 2.018 178.868 176.870 -0.032 0.000 1.134 462 L CA 0.404 55.245 54.840 0.003 0.000 0.807 462 L CB -0.179 41.886 42.059 0.010 0.000 0.927 462 L HN 0.292 nan 8.230 nan 0.000 0.447 463 C N -0.625 118.638 119.300 -0.061 0.000 2.618 463 C HA 0.152 4.559 4.460 -0.087 0.000 0.264 463 C C 1.359 176.301 174.990 -0.081 0.000 1.334 463 C CA -0.505 58.464 59.018 -0.082 0.000 1.731 463 C CB -0.691 26.984 27.740 -0.109 0.000 1.852 463 C HN 0.287 nan 8.230 nan 0.000 0.566 464 M N 2.460 121.925 119.600 -0.226 0.000 2.255 464 M HA 0.270 4.698 4.480 -0.087 0.000 0.336 464 M C -2.409 173.776 176.300 -0.192 0.000 1.135 464 M CA -2.601 52.404 55.300 -0.491 0.000 1.145 464 M CB -0.139 31.725 32.600 -1.227 0.000 1.473 464 M HN -0.141 nan 8.290 nan 0.000 0.462 465 P HA 0.013 nan 4.420 nan 0.000 0.276 465 P C -0.325 177.114 177.300 0.231 0.000 1.264 465 P CA -0.213 62.800 63.100 -0.144 0.000 0.769 465 P CB -0.060 31.236 31.700 -0.673 0.000 0.840 466 N N 4.260 123.163 118.700 0.339 0.000 2.236 466 N HA -0.124 4.563 4.740 -0.087 0.000 0.274 466 N C 1.232 176.893 175.510 0.252 0.000 1.339 466 N CA 0.439 53.635 53.050 0.244 0.000 0.845 466 N CB 0.359 38.926 38.487 0.134 0.000 1.091 466 N HN 0.318 nan 8.380 nan 0.000 0.489 467 R N 2.745 123.399 120.500 0.255 0.000 2.152 467 R HA -0.154 4.134 4.340 -0.087 0.000 0.232 467 R C 1.561 177.895 176.300 0.058 0.000 1.117 467 R CA 1.212 57.409 56.100 0.161 0.000 0.981 467 R CB 0.094 30.447 30.300 0.089 0.000 0.870 467 R HN 0.717 nan 8.270 nan 0.000 0.451 468 E N 0.157 120.370 120.200 0.022 0.000 2.076 468 E HA -0.096 4.202 4.350 -0.087 0.000 0.190 468 E C 1.821 178.364 176.600 -0.095 0.000 0.979 468 E CA 0.657 57.041 56.400 -0.027 0.000 0.807 468 E CB 0.291 29.978 29.700 -0.022 0.000 0.761 468 E HN 0.027 nan 8.360 nan 0.000 0.454 469 V N 0.372 120.173 119.914 -0.189 0.000 2.427 469 V HA -0.198 3.870 4.120 -0.087 0.000 0.248 469 V C 0.586 176.348 176.094 -0.552 0.000 1.051 469 V CA 1.397 63.437 62.300 -0.434 0.000 1.048 469 V CB -0.394 31.035 31.823 -0.656 0.000 0.666 469 V HN 0.305 nan 8.190 nan 0.000 0.456 470 Y N -0.154 120.151 120.300 0.008 0.000 2.635 470 Y HA 0.313 4.812 4.550 -0.086 0.000 0.373 470 Y C 1.626 177.515 175.900 -0.019 0.000 1.000 470 Y CA -0.272 57.819 58.100 -0.015 0.000 1.219 470 Y CB 0.088 38.524 38.460 -0.041 0.000 1.294 470 Y HN 0.163 nan 8.280 nan 0.000 0.612 471 S N -1.618 114.111 115.700 0.048 0.000 2.496 471 S HA 0.026 4.444 4.470 -0.087 0.000 0.224 471 S C 0.841 175.452 174.600 0.018 0.000 0.996 471 S CA 0.553 58.765 58.200 0.020 0.000 0.927 471 S CB -0.284 62.912 63.200 -0.008 0.000 0.774 471 S HN 0.446 nan 8.310 nan 0.000 0.524 472 T N -1.049 113.527 114.554 0.036 0.000 2.916 472 T HA 0.679 4.977 4.350 -0.087 0.000 0.292 472 T C -3.490 171.236 174.700 0.045 0.000 1.055 472 T CA -2.341 59.774 62.100 0.025 0.000 1.009 472 T CB 1.231 70.108 68.868 0.014 0.000 1.118 472 T HN -0.148 nan 8.240 nan 0.000 0.497 473 P HA 0.477 nan 4.420 nan 0.000 0.268 473 P C -0.963 176.338 177.300 0.001 0.000 1.204 473 P CA -0.200 62.892 63.100 -0.013 0.000 0.768 473 P CB 0.349 32.025 31.700 -0.040 0.000 0.842 474 A N 2.133 124.934 122.820 -0.031 0.000 2.350 474 A HA 0.904 5.172 4.320 -0.087 0.000 0.318 474 A C -0.920 176.597 177.584 -0.111 0.000 1.132 474 A CA -0.435 51.589 52.037 -0.021 0.000 0.811 474 A CB 1.586 20.622 19.000 0.061 0.000 1.313 474 A HN 0.557 nan 8.150 nan 0.000 0.454 475 A N -0.203 122.572 122.820 -0.075 0.000 2.587 475 A HA 0.825 5.093 4.320 -0.087 0.000 0.293 475 A C -0.715 176.839 177.584 -0.049 0.000 1.087 475 A CA -0.433 51.540 52.037 -0.107 0.000 0.692 475 A CB 1.412 20.358 19.000 -0.090 0.000 1.291 475 A HN 0.988 nan 8.150 nan 0.000 0.407 476 T N 1.744 116.265 114.554 -0.055 0.000 2.965 476 T HA 0.442 4.740 4.350 -0.087 0.000 0.306 476 T C -0.831 173.933 174.700 0.107 0.000 0.991 476 T CA 0.024 62.168 62.100 0.073 0.000 1.001 476 T CB 0.687 69.689 68.868 0.223 0.000 0.984 476 T HN 0.624 nan 8.240 nan 0.000 0.446 477 I N 3.031 123.651 120.570 0.084 0.000 2.331 477 I HA 0.606 4.724 4.170 -0.087 0.000 0.292 477 I C -0.333 175.851 176.117 0.111 0.000 0.998 477 I CA 0.263 61.612 61.300 0.082 0.000 1.267 477 I CB 0.571 38.583 38.000 0.019 0.000 1.386 477 I HN 0.535 nan 8.210 nan 0.000 0.476 478 S N 6.241 122.025 115.700 0.141 0.000 2.627 478 S HA 0.500 4.917 4.470 -0.087 0.000 0.283 478 S C -0.647 173.979 174.600 0.044 0.000 1.127 478 S CA -0.778 57.467 58.200 0.075 0.000 0.863 478 S CB 1.832 65.052 63.200 0.032 0.000 1.121 478 S HN 0.677 nan 8.310 nan 0.000 0.479 479 R N 0.084 120.592 120.500 0.012 0.000 2.640 479 R HA 0.224 4.511 4.340 -0.087 0.000 0.270 479 R C -0.819 175.492 176.300 0.019 0.000 1.024 479 R CA 0.253 56.358 56.100 0.008 0.000 1.085 479 R CB 0.125 30.424 30.300 -0.001 0.000 0.963 479 R HN 0.624 nan 8.270 nan 0.000 0.426 480 C N 5.138 124.456 119.300 0.029 0.000 2.653 480 C HA 0.500 4.908 4.460 -0.087 0.000 0.291 480 C C 0.455 175.469 174.990 0.040 0.000 1.064 480 C CA -0.391 58.663 59.018 0.061 0.000 1.469 480 C CB -0.405 27.409 27.740 0.124 0.000 1.861 480 C HN 0.965 nan 8.230 nan 0.000 0.434 481 G N 4.850 113.665 108.800 0.026 0.000 2.441 481 G HA2 0.472 4.380 3.960 -0.087 0.000 0.243 481 G HA3 0.472 4.380 3.960 -0.087 0.000 0.243 481 G C -0.642 174.268 174.900 0.016 0.000 1.281 481 G CA -0.143 44.968 45.100 0.018 0.000 0.854 481 G HN 0.818 nan 8.290 nan 0.000 0.560 482 L N 1.735 122.972 121.223 0.025 0.000 2.329 482 L HA 0.314 4.601 4.340 -0.087 0.000 0.279 482 L C 0.335 177.221 176.870 0.027 0.000 1.014 482 L CA -0.747 54.108 54.840 0.024 0.000 0.814 482 L CB 1.837 43.948 42.059 0.087 0.000 1.257 482 L HN 0.615 nan 8.230 nan 0.000 0.424 483 D N 1.119 121.526 120.400 0.012 0.000 2.708 483 D HA -0.186 4.402 4.640 -0.087 0.000 0.236 483 D C 1.138 177.444 176.300 0.011 0.000 1.146 483 D CA 1.025 55.034 54.000 0.015 0.000 0.662 483 D CB -0.262 40.558 40.800 0.034 0.000 1.059 483 D HN 0.624 nan 8.370 nan 0.000 0.428 484 S N -0.909 114.793 115.700 0.004 0.000 2.368 484 S HA -0.112 4.306 4.470 -0.087 0.000 0.225 484 S C 2.153 176.754 174.600 0.002 0.000 1.030 484 S CA 1.098 59.301 58.200 0.004 0.000 0.999 484 S CB 0.010 63.210 63.200 0.001 0.000 0.844 484 S HN 0.545 nan 8.310 nan 0.000 0.459 485 I N 1.751 122.319 120.570 -0.003 0.000 2.142 485 I HA -0.213 3.904 4.170 -0.087 0.000 0.240 485 I C 2.738 178.855 176.117 -0.000 0.000 1.078 485 I CA 1.244 62.542 61.300 -0.004 0.000 1.343 485 I CB -0.530 37.465 38.000 -0.009 0.000 1.046 485 I HN 0.272 nan 8.210 nan 0.000 0.405 486 A N 0.462 123.284 122.820 0.002 0.000 1.972 486 A HA -0.128 4.140 4.320 -0.087 0.000 0.219 486 A C 2.134 179.724 177.584 0.009 0.000 1.169 486 A CA 1.872 53.912 52.037 0.005 0.000 0.635 486 A CB -0.808 18.197 19.000 0.008 0.000 0.810 486 A HN 0.413 nan 8.150 nan 0.000 0.446 487 V N -3.779 116.142 119.914 0.012 0.000 3.596 487 V HA 0.231 4.298 4.120 -0.087 0.000 0.289 487 V C 0.382 176.483 176.094 0.011 0.000 1.336 487 V CA 0.645 62.954 62.300 0.014 0.000 1.137 487 V CB -0.580 31.255 31.823 0.021 0.000 0.966 487 V HN 0.434 nan 8.190 nan 0.000 0.428 488 D N 1.728 122.132 120.400 0.007 0.000 2.686 488 D HA -0.147 4.440 4.640 -0.087 0.000 0.235 488 D C 1.365 177.669 176.300 0.006 0.000 1.160 488 D CA 1.504 55.506 54.000 0.005 0.000 0.645 488 D CB -1.423 39.379 40.800 0.004 0.000 1.039 488 D HN 1.470 nan 8.370 nan 0.000 0.423 489 G N -1.127 107.677 108.800 0.007 0.000 2.225 489 G HA2 -0.116 3.792 3.960 -0.087 0.000 0.267 489 G HA3 -0.116 3.792 3.960 -0.087 0.000 0.267 489 G C 0.589 175.495 174.900 0.009 0.000 1.024 489 G CA 0.739 45.843 45.100 0.007 0.000 0.784 489 G HN 1.467 nan 8.290 nan 0.000 0.507 490 A N 0.099 122.926 122.820 0.012 0.000 2.567 490 A HA 0.483 4.751 4.320 -0.087 0.000 0.240 490 A C 0.162 177.755 177.584 0.015 0.000 1.053 490 A CA 0.333 52.378 52.037 0.014 0.000 0.755 490 A CB 0.324 19.334 19.000 0.017 0.000 0.978 490 A HN 0.213 nan 8.150 nan 0.000 0.507 491 P HA -0.165 nan 4.420 nan 0.000 0.216 491 P C 1.268 178.579 177.300 0.017 0.000 1.150 491 P CA 1.920 65.028 63.100 0.013 0.000 0.843 491 P CB 0.050 31.757 31.700 0.012 0.000 0.787 492 S N -1.828 113.884 115.700 0.021 0.000 2.803 492 S HA 0.135 4.553 4.470 -0.087 0.000 0.228 492 S C 1.144 175.765 174.600 0.036 0.000 0.953 492 S CA -0.136 58.081 58.200 0.027 0.000 0.983 492 S CB -0.578 62.639 63.200 0.028 0.000 0.784 492 S HN -0.017 nan 8.310 nan 0.000 0.498 493 R N 0.875 121.395 120.500 0.033 0.000 2.577 493 R HA 0.399 4.686 4.340 -0.087 0.000 0.344 493 R C -0.558 175.766 176.300 0.039 0.000 1.037 493 R CA -0.069 56.057 56.100 0.043 0.000 1.102 493 R CB 0.438 30.762 30.300 0.040 0.000 1.313 493 R HN 0.284 nan 8.270 nan 0.000 0.561 494 S N 1.305 117.020 115.700 0.026 0.000 2.501 494 S HA 0.584 5.002 4.470 -0.087 0.000 0.301 494 S C 0.558 175.152 174.600 -0.011 0.000 1.096 494 S CA -0.739 57.469 58.200 0.013 0.000 1.063 494 S CB 1.757 64.962 63.200 0.008 0.000 1.042 494 S HN 0.275 nan 8.310 nan 0.000 0.494 495 I N -0.615 119.929 120.570 -0.044 0.000 3.709 495 I HA 0.721 4.839 4.170 -0.087 0.000 0.274 495 I C -0.954 175.116 176.117 -0.078 0.000 1.240 495 I CA -0.999 60.221 61.300 -0.132 0.000 1.076 495 I CB 0.967 38.736 38.000 -0.385 0.000 1.389 495 I HN 0.254 nan 8.210 nan 0.000 0.529 496 D N 0.499 120.835 120.400 -0.107 0.000 2.340 496 D HA 0.437 5.025 4.640 -0.087 0.000 0.240 496 D C -1.550 174.715 176.300 -0.059 0.000 1.001 496 D CA -0.086 53.884 54.000 -0.050 0.000 0.888 496 D CB 2.241 43.015 40.800 -0.045 0.000 1.310 496 D HN 0.660 nan 8.370 nan 0.000 0.474 497 C N 2.741 122.027 119.300 -0.023 0.000 2.364 497 C HA 0.633 5.041 4.460 -0.087 0.000 0.324 497 C C -0.488 174.497 174.990 -0.009 0.000 1.234 497 C CA -0.703 58.226 59.018 -0.147 0.000 1.417 497 C CB -0.206 27.452 27.740 -0.138 0.000 2.101 497 C HN 0.654 nan 8.230 nan 0.000 0.466 498 M N 6.511 126.008 119.600 -0.172 0.000 2.088 498 M HA 0.497 4.924 4.480 -0.087 0.000 0.346 498 M C -0.933 175.127 176.300 -0.399 0.000 1.111 498 M CA -0.625 54.571 55.300 -0.172 0.000 1.017 498 M CB 0.933 33.447 32.600 -0.144 0.000 1.568 498 M HN 0.780 nan 8.290 nan 0.000 0.445 499 L N 7.212 128.035 121.223 -0.666 0.000 2.360 499 L HA 0.469 4.757 4.340 -0.087 0.000 0.276 499 L C -1.182 175.369 176.870 -0.531 0.000 1.121 499 L CA 0.399 54.693 54.840 -0.910 0.000 0.845 499 L CB 0.379 41.568 42.059 -1.449 0.000 1.143 499 L HN 0.659 nan 8.230 nan 0.000 0.452 500 I N 6.314 126.607 120.570 -0.462 0.000 2.404 500 I HA 0.369 4.487 4.170 -0.087 0.000 0.293 500 I C -0.466 175.439 176.117 -0.354 0.000 0.992 500 I CA -0.504 60.602 61.300 -0.323 0.000 1.149 500 I CB 1.567 39.431 38.000 -0.227 0.000 1.315 500 I HN 0.475 nan 8.210 nan 0.000 0.446 501 I N 6.326 126.692 120.570 -0.339 0.000 2.355 501 I HA 0.295 4.413 4.170 -0.087 0.000 0.288 501 I C -0.110 175.856 176.117 -0.252 0.000 0.999 501 I CA -0.360 60.694 61.300 -0.410 0.000 1.163 501 I CB 0.955 38.546 38.000 -0.682 0.000 1.316 501 I HN 0.634 nan 8.210 nan 0.000 0.454 502 N N 3.309 121.904 118.700 -0.175 0.000 2.747 502 N HA -0.206 4.481 4.740 -0.087 0.000 0.249 502 N C 0.013 175.483 175.510 -0.066 0.000 1.107 502 N CA 0.741 53.745 53.050 -0.077 0.000 0.707 502 N CB -0.963 37.509 38.487 -0.025 0.000 1.054 502 N HN 0.630 nan 8.380 nan 0.000 0.555 503 K N 1.284 121.634 120.400 -0.083 0.000 2.416 503 K HA 0.180 4.448 4.320 -0.087 0.000 0.283 503 K C -2.242 174.327 176.600 -0.051 0.000 1.037 503 K CA -1.080 55.169 56.287 -0.064 0.000 0.995 503 K CB 0.601 33.058 32.500 -0.072 0.000 0.938 503 K HN -0.109 nan 8.250 nan 0.000 0.475 504 P HA 0.018 nan 4.420 nan 0.000 0.266 504 P C -1.469 175.808 177.300 -0.037 0.000 1.195 504 P CA 0.117 63.192 63.100 -0.041 0.000 0.768 504 P CB 0.586 32.264 31.700 -0.038 0.000 0.838 505 K N 1.867 122.246 120.400 -0.036 0.000 2.565 505 K HA 0.479 4.747 4.320 -0.087 0.000 0.251 505 K C 0.715 177.294 176.600 -0.034 0.000 0.956 505 K CA -0.217 56.050 56.287 -0.033 0.000 0.809 505 K CB 0.975 33.454 32.500 -0.034 0.000 1.267 505 K HN 0.591 nan 8.250 nan 0.000 0.438 506 G N 1.831 110.613 108.800 -0.031 0.000 2.698 506 G HA2 -0.385 3.523 3.960 -0.087 0.000 0.337 506 G HA3 -0.385 3.523 3.960 -0.087 0.000 0.337 506 G C 0.616 175.497 174.900 -0.032 0.000 1.286 506 G CA 1.117 46.199 45.100 -0.030 0.000 1.000 506 G HN 1.211 nan 8.290 nan 0.000 0.547 507 V N -1.617 118.279 119.914 -0.030 0.000 3.376 507 V HA 0.770 4.837 4.120 -0.087 0.000 0.313 507 V C 1.228 177.299 176.094 -0.037 0.000 1.393 507 V CA 0.749 63.029 62.300 -0.033 0.000 1.125 507 V CB -0.235 31.574 31.823 -0.023 0.000 1.037 507 V HN 2.015 nan 8.190 nan 0.000 0.440 508 A N 0.757 123.557 122.820 -0.034 0.000 2.511 508 A HA 0.439 4.707 4.320 -0.087 0.000 0.242 508 A C 1.330 178.875 177.584 -0.065 0.000 1.069 508 A CA 0.889 52.914 52.037 -0.020 0.000 0.763 508 A CB 0.239 19.236 19.000 -0.005 0.000 1.001 508 A HN 0.467 nan 8.150 nan 0.000 0.498 509 T N 1.173 115.670 114.554 -0.095 0.000 2.937 509 T HA 0.108 4.406 4.350 -0.087 0.000 0.260 509 T C -0.245 174.163 174.700 -0.488 0.000 1.051 509 T CA 1.510 63.414 62.100 -0.326 0.000 1.141 509 T CB -0.250 68.352 68.868 -0.443 0.000 0.879 509 T HN 0.582 nan 8.240 nan 0.000 0.459 510 Y N 1.021 121.366 120.300 0.074 0.000 2.499 510 Y HA 0.553 5.051 4.550 -0.087 0.000 0.347 510 Y C 0.232 176.217 175.900 0.143 0.000 0.987 510 Y CA -1.467 56.678 58.100 0.075 0.000 1.044 510 Y CB 1.808 40.303 38.460 0.058 0.000 1.245 510 Y HN -0.076 nan 8.280 nan 0.000 0.461 511 T N 0.437 115.112 114.554 0.201 0.000 2.909 511 T HA 0.812 5.110 4.350 -0.087 0.000 0.299 511 T C -1.414 173.297 174.700 0.019 0.000 1.073 511 T CA -0.859 61.319 62.100 0.129 0.000 0.999 511 T CB 1.263 70.136 68.868 0.009 0.000 1.098 511 T HN 0.555 nan 8.240 nan 0.000 0.477 512 L N 2.069 123.305 121.223 0.023 0.000 2.376 512 L HA 0.602 4.890 4.340 -0.087 0.000 0.275 512 L C -0.445 176.275 176.870 -0.250 0.000 0.987 512 L CA -0.770 53.969 54.840 -0.168 0.000 0.828 512 L CB 2.467 44.483 42.059 -0.072 0.000 1.249 512 L HN 0.830 nan 8.230 nan 0.000 0.409 513 T N 2.580 116.895 114.554 -0.399 0.000 2.792 513 T HA 0.528 4.825 4.350 -0.087 0.000 0.280 513 T C -0.606 173.751 174.700 -0.570 0.000 0.990 513 T CA -0.307 61.595 62.100 -0.329 0.000 0.960 513 T CB 0.792 69.534 68.868 -0.209 0.000 0.939 513 T HN 0.083 nan 8.240 nan 0.000 0.439 514 F N 2.760 122.608 119.950 -0.170 0.000 2.350 514 F HA 0.470 4.949 4.527 -0.079 0.000 0.365 514 F C 0.897 176.385 175.800 -0.519 0.000 1.122 514 F CA -0.895 56.877 58.000 -0.379 0.000 1.139 514 F CB 0.771 39.598 39.000 -0.288 0.000 1.220 514 F HN 0.224 nan 8.300 nan 0.000 0.499 515 R N 4.168 124.393 120.500 -0.458 0.000 2.288 515 R HA 0.482 4.770 4.340 -0.087 0.000 0.326 515 R C -1.567 174.415 176.300 -0.530 0.000 0.959 515 R CA -0.561 55.315 56.100 -0.375 0.000 0.834 515 R CB 0.526 30.705 30.300 -0.203 0.000 1.157 515 R HN 0.403 nan 8.270 nan 0.000 0.470 516 F N 5.540 125.281 119.950 -0.349 0.000 2.411 516 F HA 0.416 4.889 4.527 -0.091 0.000 0.350 516 F C 0.006 175.679 175.800 -0.212 0.000 1.114 516 F CA -0.370 57.419 58.000 -0.351 0.000 1.135 516 F CB 0.982 39.666 39.000 -0.528 0.000 1.120 516 F HN 0.224 nan 8.300 nan 0.000 0.495 517 L N 2.639 123.799 121.223 -0.106 0.000 2.359 517 L HA 0.450 4.738 4.340 -0.087 0.000 0.256 517 L C -0.367 176.425 176.870 -0.130 0.000 1.026 517 L CA -1.186 53.632 54.840 -0.037 0.000 0.828 517 L CB 1.839 43.873 42.059 -0.042 0.000 1.406 517 L HN 0.535 nan 8.230 nan 0.000 0.413 518 N N 0.829 119.541 118.700 0.020 0.000 2.758 518 N HA -0.223 4.465 4.740 -0.087 0.000 0.248 518 N C 0.393 175.898 175.510 -0.008 0.000 1.076 518 N CA 0.777 53.837 53.050 0.016 0.000 0.696 518 N CB -1.305 37.172 38.487 -0.017 0.000 0.979 518 N HN 0.535 nan 8.380 nan 0.000 0.550 519 F N 1.123 121.115 119.950 0.071 0.000 2.333 519 F HA -0.122 4.351 4.527 -0.089 0.000 0.300 519 F C 2.154 177.988 175.800 0.057 0.000 1.083 519 F CA 1.271 59.317 58.000 0.077 0.000 1.395 519 F CB -0.111 38.937 39.000 0.079 0.000 1.056 519 F HN 0.275 nan 8.300 nan 0.000 0.529 520 N N 0.997 119.818 118.700 0.201 0.000 2.573 520 N HA -0.148 4.539 4.740 -0.087 0.000 0.187 520 N C 1.303 176.863 175.510 0.084 0.000 1.107 520 N CA 0.716 53.840 53.050 0.123 0.000 0.918 520 N CB -0.728 37.815 38.487 0.093 0.000 0.966 520 N HN 0.259 nan 8.380 nan 0.000 0.448 521 R N -0.169 120.372 120.500 0.068 0.000 2.189 521 R HA 0.131 4.419 4.340 -0.087 0.000 0.223 521 R C 0.323 176.654 176.300 0.052 0.000 1.092 521 R CA 0.237 56.363 56.100 0.044 0.000 0.989 521 R CB -0.193 30.118 30.300 0.019 0.000 0.876 521 R HN 0.261 nan 8.270 nan 0.000 0.457 522 L N 1.368 122.637 121.223 0.078 0.000 2.416 522 L HA -0.006 4.281 4.340 -0.087 0.000 0.272 522 L C 1.623 178.533 176.870 0.067 0.000 1.161 522 L CA -0.175 54.715 54.840 0.083 0.000 0.845 522 L CB 1.308 43.444 42.059 0.129 0.000 1.119 522 L HN 0.148 nan 8.230 nan 0.000 0.464 523 S N 0.708 116.441 115.700 0.054 0.000 2.481 523 S HA 0.179 4.596 4.470 -0.087 0.000 0.231 523 S C 0.723 175.348 174.600 0.042 0.000 0.996 523 S CA 0.267 58.493 58.200 0.043 0.000 0.942 523 S CB 0.048 63.269 63.200 0.034 0.000 0.768 523 S HN 0.917 nan 8.310 nan 0.000 0.520 524 G N -0.584 108.247 108.800 0.052 0.000 2.428 524 G HA2 0.479 4.387 3.960 -0.087 0.000 0.304 524 G HA3 0.479 4.387 3.960 -0.087 0.000 0.304 524 G C -0.366 174.569 174.900 0.057 0.000 1.303 524 G CA -0.501 44.627 45.100 0.046 0.000 0.825 524 G HN 0.525 nan 8.290 nan 0.000 0.484 525 G N -0.364 108.461 108.800 0.043 0.000 2.265 525 G HA2 0.474 4.381 3.960 -0.087 0.000 0.240 525 G HA3 0.474 4.381 3.960 -0.087 0.000 0.240 525 G C -0.113 174.826 174.900 0.065 0.000 1.270 525 G CA 1.029 46.156 45.100 0.045 0.000 0.901 525 G HN 0.788 nan 8.290 nan 0.000 0.507 526 T N 2.570 117.182 114.554 0.097 0.000 2.916 526 T HA 0.297 4.594 4.350 -0.087 0.000 0.298 526 T C -0.144 174.642 174.700 0.145 0.000 1.031 526 T CA -0.611 61.558 62.100 0.115 0.000 0.993 526 T CB 1.908 70.859 68.868 0.140 0.000 1.045 526 T HN 0.448 nan 8.240 nan 0.000 0.454 527 L N 3.062 124.355 121.223 0.117 0.000 2.559 527 L HA 0.238 4.526 4.340 -0.087 0.000 0.274 527 L C -0.105 176.887 176.870 0.202 0.000 1.205 527 L CA 0.063 54.983 54.840 0.132 0.000 0.907 527 L CB -0.231 41.876 42.059 0.080 0.000 1.153 527 L HN 0.668 nan 8.230 nan 0.000 0.490 528 F N 5.976 125.979 119.950 0.087 0.000 2.659 528 F HA 0.235 4.717 4.527 -0.075 0.000 0.360 528 F C 0.404 176.261 175.800 0.095 0.000 1.218 528 F CA -0.304 57.765 58.000 0.114 0.000 1.317 528 F CB -0.462 38.628 39.000 0.150 0.000 1.697 528 F HN 0.446 nan 8.300 nan 0.000 0.637 529 K N 3.683 124.022 120.400 -0.102 0.000 2.478 529 K HA 0.220 4.488 4.320 -0.087 0.000 0.236 529 K C -0.009 176.499 176.600 -0.154 0.000 1.021 529 K CA -0.429 55.787 56.287 -0.120 0.000 1.010 529 K CB 0.486 32.968 32.500 -0.029 0.000 1.331 529 K HN 0.477 nan 8.250 nan 0.000 0.470 530 T N 0.508 114.924 114.554 -0.231 0.000 2.860 530 T HA 0.120 4.417 4.350 -0.087 0.000 0.299 530 T C 0.334 175.021 174.700 -0.021 0.000 1.045 530 T CA -0.551 61.482 62.100 -0.113 0.000 1.071 530 T CB 0.717 69.588 68.868 0.004 0.000 0.985 530 T HN 0.380 nan 8.240 nan 0.000 0.537 531 D N 0.650 121.056 120.400 0.010 0.000 2.346 531 D HA 0.154 4.741 4.640 -0.087 0.000 0.236 531 D C 0.120 176.444 176.300 0.040 0.000 1.259 531 D CA -0.387 53.623 54.000 0.016 0.000 0.898 531 D CB 0.303 41.113 40.800 0.016 0.000 1.178 531 D HN 0.446 nan 8.370 nan 0.000 0.457 532 V N 1.774 121.699 119.914 0.018 0.000 2.479 532 V HA 0.086 4.153 4.120 -0.087 0.000 0.281 532 V C 0.401 176.514 176.094 0.031 0.000 1.031 532 V CA -0.003 62.317 62.300 0.033 0.000 1.038 532 V CB -0.088 31.743 31.823 0.013 0.000 0.981 532 V HN 0.206 nan 8.190 nan 0.000 0.478 533 L N 5.003 126.267 121.223 0.067 0.000 2.325 533 L HA 0.680 4.968 4.340 -0.087 0.000 0.278 533 L C 0.062 176.888 176.870 -0.073 0.000 1.023 533 L CA -0.288 54.544 54.840 -0.014 0.000 0.811 533 L CB 2.044 44.193 42.059 0.150 0.000 1.249 533 L HN 0.541 nan 8.230 nan 0.000 0.431 534 T N 1.816 116.175 114.554 -0.325 0.000 2.886 534 T HA 0.714 5.011 4.350 -0.087 0.000 0.292 534 T C -0.894 173.475 174.700 -0.551 0.000 1.012 534 T CA -0.407 61.548 62.100 -0.240 0.000 0.982 534 T CB 1.252 70.054 68.868 -0.110 0.000 1.018 534 T HN 0.164 nan 8.240 nan 0.000 0.451 535 F N 0.405 120.416 119.950 0.102 0.000 2.629 535 F HA 0.755 5.230 4.527 -0.087 0.000 0.316 535 F C 0.344 176.164 175.800 0.032 0.000 1.081 535 F CA -0.875 57.172 58.000 0.078 0.000 0.954 535 F CB 2.432 41.494 39.000 0.103 0.000 1.337 535 F HN 0.349 nan 8.300 nan 0.000 0.474 536 T N 0.771 115.469 114.554 0.240 0.000 2.933 536 T HA 0.610 4.908 4.350 -0.087 0.000 0.305 536 T C -1.772 173.019 174.700 0.151 0.000 1.092 536 T CA -0.785 61.362 62.100 0.078 0.000 1.008 536 T CB 1.698 70.600 68.868 0.056 0.000 1.102 536 T HN 0.555 nan 8.240 nan 0.000 0.469 537 Y N -0.950 119.394 120.300 0.073 0.000 2.655 537 Y HA 0.781 5.278 4.550 -0.087 0.000 0.336 537 Y C -1.068 174.934 175.900 0.170 0.000 1.154 537 Y CA -1.679 56.485 58.100 0.107 0.000 1.055 537 Y CB 0.258 38.657 38.460 -0.103 0.000 1.295 537 Y HN 0.340 nan 8.280 nan 0.000 0.465 538 V N 2.698 122.960 119.914 0.580 0.000 2.508 538 V HA 0.458 4.526 4.120 -0.087 0.000 0.281 538 V C 0.949 177.285 176.094 0.403 0.000 1.041 538 V CA 0.287 62.796 62.300 0.348 0.000 1.016 538 V CB 0.390 32.326 31.823 0.189 0.000 0.984 538 V HN 1.036 nan 8.190 nan 0.000 0.478 539 G N 3.199 112.116 108.800 0.196 0.000 2.527 539 G HA2 0.360 4.268 3.960 -0.087 0.000 0.248 539 G HA3 0.360 4.268 3.960 -0.087 0.000 0.248 539 G C -0.127 174.848 174.900 0.125 0.000 1.231 539 G CA -0.228 44.967 45.100 0.158 0.000 0.838 539 G HN 0.761 nan 8.290 nan 0.000 0.570 540 E N 0.277 120.527 120.200 0.083 0.000 2.408 540 E HA 0.058 4.355 4.350 -0.087 0.000 0.259 540 E C 0.337 176.973 176.600 0.059 0.000 1.110 540 E CA -0.296 56.144 56.400 0.066 0.000 0.929 540 E CB 0.387 30.083 29.700 -0.007 0.000 0.971 540 E HN 0.405 nan 8.360 nan 0.000 0.438 541 N N 2.614 121.357 118.700 0.071 0.000 2.524 541 N HA 0.070 4.757 4.740 -0.087 0.000 0.283 541 N C -0.162 175.397 175.510 0.082 0.000 1.142 541 N CA -0.485 52.605 53.050 0.065 0.000 0.984 541 N CB 1.090 39.612 38.487 0.058 0.000 1.155 541 N HN 0.487 nan 8.380 nan 0.000 0.467 542 Q N 0.000 119.850 119.800 0.084 0.000 2.315 542 Q HA 0.000 4.288 4.340 -0.087 0.000 0.214 542 Q CA 0.000 55.871 55.803 0.114 0.000 1.022 542 Q CB 0.000 28.811 28.738 0.121 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481